期刊
NANO LETTERS
卷 22, 期 13, 页码 5143-5150出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.2c00822
关键词
Wood-water interactions; Cell wall nanostructure; Cellulose crystallinity; X-ray scattering; Molecular dynamics
类别
资金
- Academy of Finland's Flagship Programme [318890, 318891]
- Academy of Finland [315768]
- Academy of Finland (AKA) [315768, 315768] Funding Source: Academy of Finland (AKA)
Understanding nanoscale moisture interactions is crucial for the study of cellulosic nanomaterials. By combining experiments and simulations, this study investigated the effects of moisture on softwood cell walls and provided new insights. The simulation-assisted scattering analysis proved to be an efficient tool for nanoscale characterization.
Understanding nanoscale moisture interactions is fundamental to most applications of wood, including cellulosic nanomaterials with tailored properties. By combining X-ray scattering experiments with molecular simulations and taking advantage of computed scattering, we studied the moisture-induced changes in cellulose microfibril bundles of softwood secondary cell walls. Our models reproduced the most important experimentally observed changes in diffraction peak locations and widths and gave new insights into their interpretation. We found that changes in the packing of microfibrils dominate at moisture contents above 10-15%, whereas deformations in cellulose crystallites take place closer to the dry state. Fibrillar aggregation is a significant source of drying-related changes in the interior of the microfibrils. Our results corroborate the fundamental role of nanoscale phenomena in the swelling behavior and properties of wood-based materials and promote their utilization in nanomaterials development. Simulationassisted scattering analysis proved an efficient tool for advancing the nanoscale characterization of cellulosic materials.
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